5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C25H28FN5O4S — CID 11283683

IUPAC5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccn(CCO)n3)CC2)c1
InChIInChI=1S/C25H28FN5O4S/c1-36-20-4-2-3-19(14-20)35-25-21(13-16(26)15-27-25)23(33)28-17-5-7-18(8-6-17)29-24(34)22-9-10-31(30-22)11-12-32/h2-4,9-10,13-15,17-18,32H,5-8,11-12H2,1H3,(H,28,33)(H,29,34)
InChIKeyPTQSZPCVFASDMX-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.39
Rot. Bonds9

About 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11283683) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
PubChem CID11283683
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccn(CCO)n3)CC2)c1
InChIInChI=1S/C25H28FN5O4S/c1-36-20-4-2-3-19(14-20)35-25-21(13-16(26)15-27-25)23(33)28-17-5-7-18(8-6-17)29-24(34)22-9-10-31(30-22)11-12-32/h2-4,9-10,13-15,17-18,32H,5-8,11-12H2,1H3,(H,28,33)(H,29,34)
InChIKeyPTQSZPCVFASDMX-UHFFFAOYSA-N
XLogP3.39
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11283683) is 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3ccn(CCO)n3)CC2)c1.
What is the InChIKey of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
The InChIKey is PTQSZPCVFASDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-36-20-4-2-3-19(14-20)35-25-21(13-16(26)15-27-25)23(33)28-17-5-7-18(8-6-17)29-24(34)22-9-10-31(30-22)11-12-32/h2-4,9-10,13-15,17-18,32H,5-8,11-12H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[[1-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11283683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).